N'-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbutanediamide

C9H18N2O5 — CID 135043175

IUPACN'-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbutanediamide
SMILESCNC(=O)CCC(=O)NC(CO)(CO)CO
InChIInChI=1S/C9H18N2O5/c1-10-7(15)2-3-8(16)11-9(4-12,5-13)6-14/h12-14H,2-6H2,1H3,(H,10,15)(H,11,16)
InChIKeyLYKSSMVHBJTLES-UHFFFAOYSA-N
MW234.25 g/mol
LogP-2.66
Rot. Bonds7

About N'-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbutanediamide

N'-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbutanediamide (PubChem CID 135043175) has the molecular formula C9H18N2O5 and a molecular weight of 234.25 g/mol. Its IUPAC name is N'-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbutanediamide.

Molecular Properties

Compound NameN'-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbutanediamide
PubChem CID135043175
Molecular FormulaC9H18N2O5
Molecular Weight234.25 g/mol
Exact Mass234.12
IUPAC NameN'-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbutanediamide
SMILESCNC(=O)CCC(=O)NC(CO)(CO)CO
InChIInChI=1S/C9H18N2O5/c1-10-7(15)2-3-8(16)11-9(4-12,5-13)6-14/h12-14H,2-6H2,1H3,(H,10,15)(H,11,16)
InChIKeyLYKSSMVHBJTLES-UHFFFAOYSA-N
XLogP-2.66
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-2.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbutanediamide?
The IUPAC name of N'-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbutanediamide (CID 135043175) is N'-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbutanediamide.
What is the SMILES notation for N'-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbutanediamide?
The canonical SMILES for N'-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbutanediamide is CNC(=O)CCC(=O)NC(CO)(CO)CO.
What is the InChIKey of N'-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbutanediamide?
The InChIKey is LYKSSMVHBJTLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O5/c1-10-7(15)2-3-8(16)11-9(4-12,5-13)6-14/h12-14H,2-6H2,1H3,(H,10,15)(H,11,16).
What are the key properties of N'-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbutanediamide?
N'-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbutanediamide has a molecular weight of 234.25 g/mol, XLogP of -2.66, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbutanediamide is sourced from PubChem (CID 135043175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).